[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate

C49H72NO10P — CID 23420848

IUPAC[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C49H72NO10P/c1-2-3-4-5-6-8-12-15-27-36-48(52)60-46(42-59-61(54,57-39-44-31-22-18-23-32-44)58-40-45-33-24-19-25-34-45)41-55-47(51)35-26-14-11-9-7-10-13-16-28-37-50-49(53)56-38-43-29-20-17-21-30-43/h17-25,29-34,46H,2-16,26-28,35-42H2,1H3,(H,50,53)
InChIKeyMBRBFLKCNFBOEU-UHFFFAOYSA-N
MW866.09 g/mol
LogP12.75
Rot. Bonds36

About [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate

[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate (PubChem CID 23420848) has the molecular formula C49H72NO10P and a molecular weight of 866.09 g/mol. Its IUPAC name is [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate.

Molecular Properties

Compound Name[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
PubChem CID23420848
Molecular FormulaC49H72NO10P
Molecular Weight866.09 g/mol
Exact Mass865.49
IUPAC Name[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C49H72NO10P/c1-2-3-4-5-6-8-12-15-27-36-48(52)60-46(42-59-61(54,57-39-44-31-22-18-23-32-44)58-40-45-33-24-19-25-34-45)41-55-47(51)35-26-14-11-9-7-10-13-16-28-37-50-49(53)56-38-43-29-20-17-21-30-43/h17-25,29-34,46H,2-16,26-28,35-42H2,1H3,(H,50,53)
InChIKeyMBRBFLKCNFBOEU-UHFFFAOYSA-N
XLogP12.75
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.09
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phosphanyloxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91130264
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2R)-2-hexadecanoyloxy-3-[phenylmethoxy-[2-(phenylmethoxycarbonylamino)ethoxy]phosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
CID 46210002
[(2S)-1-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]butan-2-yl] hexadecanoate
CID 70839932
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2R)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-[[3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxy-2-octadecanoyloxypropoxy]-phenylmethoxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 165366184

Frequently Asked Questions

What is the IUPAC name of [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate?
The IUPAC name of [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate (CID 23420848) is [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate.
What is the SMILES notation for [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate?
The canonical SMILES for [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate is CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate?
The InChIKey is MBRBFLKCNFBOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72NO10P/c1-2-3-4-5-6-8-12-15-27-36-48(52)60-46(42-59-61(54,57-39-44-31-22-18-23-32-44)58-40-45-33-24-19-25-34-45)41-55-47(51)35-26-14-11-9-7-10-13-16-28-37-50-49(53)56-38-43-29-20-17-21-30-43/h17-25,29-34,46H,2-16,26-28,35-42H2,1H3,(H,50,53).
What are the key properties of [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate?
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate has a molecular weight of 866.09 g/mol, XLogP of 12.75, 36 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate is sourced from PubChem (CID 23420848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).